Structure Database (LMSD)

O O
Common Name
cis-3-Hexenyl pentanoate
Systematic Name
(3Z)-hex-3-en-1-yl pentanoate
Synonyms
LM ID
LMFA07010807
Formula
C11H20O2
Exact Mass
Calculate m/z
184.14633
Sum Composition
WE 11:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]

String Representations

InChiKey (Click to copy)
XPFTVTFOOTVHIA-ALCCZGGFSA-N
InChi (Click to copy)
InChI=1S/C11H20O2/c1-3-5-7-8-10-13-11(12)9-6-4-2/h5,7H,3-4,6,8-10H2,1-2H3/b7-5-
SMILES (Click to copy)
CC/C=C\CCOC(=O)CCCC

References

Other Databases

HMDB ID
HMDB0031691
CHEBI ID
172066
PubChem CID
5367682

Calculated Physicochemical Properties

Heavy Atoms 13
Rings 0
Aromatic Rings 0
Rotatable Bonds 8
Van der Waals Molecular Volume 211.16
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 3.36
Molar Refractivity 55.02

Admin

Created at
-
Updated at
-